REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1dya_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNCNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRCALI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM LQQKRWDEAA DNLAKSRWYN QTPNRAKRVI DATA SEQUENCE TTFRTGTWDA YK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 175.823 176.300 -0.796 0.000 1.140 1 M CA 0.000 54.777 55.300 -0.871 0.000 0.988 1 M CB 0.000 31.611 32.600 -1.649 0.000 1.302 2 N N 2.685 121.035 118.700 -0.583 0.000 2.774 2 N HA 0.498 5.237 4.740 -0.001 0.000 0.264 2 N C -0.003 175.382 175.510 -0.209 0.000 1.415 2 N CA -0.823 52.078 53.050 -0.248 0.000 0.815 2 N CB 0.401 38.861 38.487 -0.045 0.000 1.514 2 N HN 0.626 nan 8.380 nan 0.000 0.523 3 I N -0.228 120.301 120.570 -0.067 0.000 2.248 3 I HA -0.076 4.094 4.170 -0.001 0.000 0.248 3 I C 1.154 177.112 176.117 -0.265 0.000 1.107 3 I CA 1.448 62.646 61.300 -0.170 0.000 1.373 3 I CB -0.571 37.287 38.000 -0.237 0.000 1.055 3 I HN 0.598 nan 8.210 nan 0.000 0.418 4 F N 0.852 120.716 119.950 -0.143 0.000 2.113 4 F HA -0.149 4.377 4.527 -0.001 0.000 0.297 4 F C 2.509 178.334 175.800 0.042 0.000 1.103 4 F CA 1.782 59.731 58.000 -0.085 0.000 1.248 4 F CB -0.760 38.156 39.000 -0.139 0.000 0.999 4 F HN 0.096 nan 8.300 nan 0.000 0.475 5 E N -0.185 120.076 120.200 0.101 0.000 2.106 5 E HA -0.242 4.107 4.350 -0.001 0.000 0.192 5 E C 2.200 178.743 176.600 -0.094 0.000 0.984 5 E CA 1.134 57.528 56.400 -0.010 0.000 0.806 5 E CB -0.250 29.371 29.700 -0.131 0.000 0.750 5 E HN 0.410 nan 8.360 nan 0.000 0.458 6 M N 0.534 119.999 119.600 -0.226 0.000 2.067 6 M HA -0.189 4.290 4.480 -0.001 0.000 0.260 6 M C 2.069 178.293 176.300 -0.126 0.000 1.069 6 M CA 1.539 56.632 55.300 -0.344 0.000 1.117 6 M CB 0.019 32.380 32.600 -0.397 0.000 1.334 6 M HN 0.129 nan 8.290 nan 0.000 0.407 7 L N -0.534 120.645 121.223 -0.073 0.000 2.141 7 L HA -0.178 4.161 4.340 -0.001 0.000 0.209 7 L C 2.558 179.397 176.870 -0.051 0.000 1.094 7 L CA 1.028 55.823 54.840 -0.075 0.000 0.763 7 L CB -0.568 41.356 42.059 -0.225 0.000 0.908 7 L HN 0.324 nan 8.230 nan 0.000 0.437 8 R N 0.803 121.317 120.500 0.023 0.000 2.096 8 R HA -0.148 4.192 4.340 -0.001 0.000 0.235 8 R C 2.080 178.369 176.300 -0.019 0.000 1.127 8 R CA 1.555 57.619 56.100 -0.060 0.000 0.968 8 R CB -0.366 29.946 30.300 0.020 0.000 0.861 8 R HN 0.264 nan 8.270 nan 0.000 0.440 9 I N 0.437 121.030 120.570 0.039 0.000 2.252 9 I HA -0.216 3.953 4.170 -0.001 0.000 0.245 9 I C 1.426 177.602 176.117 0.098 0.000 1.102 9 I CA 1.368 62.721 61.300 0.088 0.000 1.385 9 I CB -0.225 37.892 38.000 0.195 0.000 1.064 9 I HN 0.197 nan 8.210 nan 0.000 0.414 10 D N 0.293 120.770 120.400 0.129 0.000 2.183 10 D HA -0.111 4.528 4.640 -0.001 0.000 0.203 10 D C 2.053 178.403 176.300 0.083 0.000 0.969 10 D CA 1.019 55.097 54.000 0.129 0.000 0.842 10 D CB 0.039 40.950 40.800 0.185 0.000 0.957 10 D HN 0.342 nan 8.370 nan 0.000 0.484 11 E N -0.166 120.061 120.200 0.045 0.000 2.340 11 E HA 0.244 4.593 4.350 -0.001 0.000 0.198 11 E C 1.330 177.937 176.600 0.011 0.000 0.961 11 E CA 0.480 56.917 56.400 0.062 0.000 0.905 11 E CB 0.963 30.703 29.700 0.066 0.000 0.884 11 E HN 0.169 nan 8.360 nan 0.000 0.491 12 G N 1.670 110.446 108.800 -0.041 0.000 2.782 12 G HA2 -0.204 3.755 3.960 -0.001 0.000 0.228 12 G HA3 -0.204 3.755 3.960 -0.001 0.000 0.228 12 G C -1.035 173.809 174.900 -0.093 0.000 1.372 12 G CA -0.162 44.895 45.100 -0.071 0.000 0.862 12 G HN 0.159 nan 8.290 nan 0.000 0.547 13 L N -0.035 121.132 121.223 -0.094 0.000 2.410 13 L HA 0.916 5.255 4.340 -0.001 0.000 0.270 13 L C -0.119 176.706 176.870 -0.074 0.000 0.983 13 L CA -0.770 54.026 54.840 -0.072 0.000 0.822 13 L CB 1.777 43.800 42.059 -0.058 0.000 1.285 13 L HN 0.821 nan 8.230 nan 0.000 0.409 14 R N 5.801 126.283 120.500 -0.029 0.000 2.533 14 R HA 0.437 4.776 4.340 -0.001 0.000 0.288 14 R C -0.234 176.112 176.300 0.078 0.000 1.039 14 R CA -0.669 55.414 56.100 -0.028 0.000 0.909 14 R CB 1.730 31.910 30.300 -0.199 0.000 1.195 14 R HN 0.710 nan 8.270 nan 0.000 0.438 15 L N 1.398 122.654 121.223 0.055 0.000 2.612 15 L HA 0.181 4.520 4.340 -0.001 0.000 0.230 15 L C 0.356 177.277 176.870 0.085 0.000 1.140 15 L CA 0.474 55.354 54.840 0.065 0.000 0.896 15 L CB -0.236 41.845 42.059 0.037 0.000 1.065 15 L HN 0.359 nan 8.230 nan 0.000 0.447 16 K N 0.604 121.078 120.400 0.123 0.000 2.464 16 K HA 0.424 4.743 4.320 -0.001 0.000 0.253 16 K C -0.311 176.421 176.600 0.220 0.000 0.933 16 K CA -0.595 55.771 56.287 0.131 0.000 0.801 16 K CB 1.751 34.306 32.500 0.093 0.000 1.271 16 K HN -0.131 nan 8.250 nan 0.000 0.430 17 I N 5.055 125.724 120.570 0.164 0.000 2.948 17 I HA -0.077 4.092 4.170 -0.001 0.000 0.303 17 I C -0.107 176.173 176.117 0.271 0.000 1.224 17 I CA 0.830 62.230 61.300 0.166 0.000 1.442 17 I CB -0.170 37.877 38.000 0.078 0.000 1.328 17 I HN 0.701 nan 8.210 nan 0.000 0.578 18 Y N 4.180 124.586 120.300 0.176 0.000 2.689 18 Y HA 0.600 5.149 4.550 -0.002 0.000 0.333 18 Y C -1.335 174.656 175.900 0.151 0.000 1.190 18 Y CA -1.564 56.624 58.100 0.147 0.000 1.063 18 Y CB 0.946 39.455 38.460 0.083 0.000 1.294 18 Y HN 0.265 nan 8.280 nan 0.000 0.466 19 K N 2.113 122.576 120.400 0.105 0.000 2.159 19 K HA 0.236 4.555 4.320 -0.001 0.000 0.266 19 K C -0.900 175.716 176.600 0.026 0.000 0.975 19 K CA -0.817 55.412 56.287 -0.096 0.000 0.865 19 K CB 1.172 33.590 32.500 -0.136 0.000 1.087 19 K HN 0.833 nan 8.250 nan 0.000 0.446 20 D N 0.533 120.877 120.400 -0.094 0.000 2.356 20 D HA -0.083 4.556 4.640 -0.001 0.000 0.258 20 D C 1.177 177.487 176.300 0.017 0.000 1.279 20 D CA -0.112 53.919 54.000 0.051 0.000 1.016 20 D CB 0.112 40.938 40.800 0.042 0.000 1.107 20 D HN 0.557 nan 8.370 nan 0.000 0.544 21 T N -3.181 111.394 114.554 0.035 0.000 2.962 21 T HA -0.108 4.241 4.350 -0.001 0.000 0.270 21 T C 1.109 175.753 174.700 -0.093 0.000 1.088 21 T CA 0.805 62.901 62.100 -0.008 0.000 1.127 21 T CB -0.238 68.641 68.868 0.019 0.000 0.883 21 T HN 0.385 nan 8.240 nan 0.000 0.493 22 E N 0.866 120.959 120.200 -0.179 0.000 2.474 22 E HA 0.234 4.583 4.350 -0.001 0.000 0.194 22 E C 1.648 177.884 176.600 -0.606 0.000 1.041 22 E CA 0.617 56.796 56.400 -0.368 0.000 0.874 22 E CB 0.193 29.604 29.700 -0.480 0.000 0.914 22 E HN 0.757 nan 8.360 nan 0.000 0.498 23 G N 0.923 109.443 108.800 -0.467 0.000 2.159 23 G HA2 -0.239 3.720 3.960 -0.001 0.000 0.227 23 G HA3 -0.239 3.720 3.960 -0.001 0.000 0.227 23 G C -0.210 174.418 174.900 -0.453 0.000 0.986 23 G CA -0.131 44.715 45.100 -0.422 0.000 0.651 23 G HN 0.131 nan 8.290 nan 0.000 0.523 24 Y N -0.263 119.913 120.300 -0.207 0.000 2.335 24 Y HA 0.648 5.197 4.550 -0.002 0.000 0.323 24 Y C 0.706 176.427 175.900 -0.299 0.000 1.224 24 Y CA -1.843 56.107 58.100 -0.250 0.000 1.241 24 Y CB 0.370 38.757 38.460 -0.122 0.000 1.235 24 Y HN 0.124 nan 8.280 nan 0.000 0.492 25 Y N 1.267 121.612 120.300 0.074 0.000 2.569 25 Y HA 0.263 4.812 4.550 -0.002 0.000 0.332 25 Y C 0.499 176.311 175.900 -0.146 0.000 1.120 25 Y CA -0.020 58.043 58.100 -0.062 0.000 1.416 25 Y CB 0.032 38.481 38.460 -0.019 0.000 1.210 25 Y HN 0.533 nan 8.280 nan 0.000 0.528 26 T N 4.619 119.069 114.554 -0.173 0.000 2.883 26 T HA 0.735 5.084 4.350 -0.001 0.000 0.296 26 T C -1.220 173.298 174.700 -0.304 0.000 1.117 26 T CA -0.716 61.183 62.100 -0.334 0.000 1.006 26 T CB 2.173 70.666 68.868 -0.625 0.000 1.191 26 T HN 0.487 nan 8.240 nan 0.000 0.508 27 I N -0.570 119.997 120.570 -0.006 0.000 3.093 27 I HA 0.570 4.739 4.170 -0.001 0.000 0.308 27 I C 0.620 176.911 176.117 0.290 0.000 1.303 27 I CA 0.328 61.751 61.300 0.205 0.000 0.975 27 I CB 1.598 39.688 38.000 0.150 0.000 1.286 27 I HN 0.910 nan 8.210 nan 0.000 0.459 28 G N 4.198 113.149 108.800 0.252 0.000 2.591 28 G HA2 -0.298 3.661 3.960 -0.001 0.000 0.298 28 G HA3 -0.298 3.661 3.960 -0.001 0.000 0.298 28 G C -0.088 174.899 174.900 0.144 0.000 1.195 28 G CA 0.512 45.710 45.100 0.163 0.000 0.989 28 G HN 0.749 nan 8.290 nan 0.000 0.551 29 I N 2.524 123.135 120.570 0.070 0.000 2.318 29 I HA 0.497 4.666 4.170 -0.001 0.000 0.285 29 I C 1.372 177.600 176.117 0.185 0.000 1.127 29 I CA 0.952 62.208 61.300 -0.075 0.000 1.243 29 I CB 0.394 37.992 38.000 -0.669 0.000 1.498 29 I HN 1.779 nan 8.210 nan 0.000 0.535 30 G N 2.647 111.621 108.800 0.291 0.000 2.153 30 G HA2 -0.357 3.602 3.960 -0.001 0.000 0.252 30 G HA3 -0.357 3.602 3.960 -0.001 0.000 0.252 30 G C 0.255 175.284 174.900 0.216 0.000 0.994 30 G CA -0.009 45.306 45.100 0.358 0.000 0.698 30 G HN 0.703 nan 8.290 nan 0.000 0.521 31 H N -0.071 119.081 119.070 0.137 0.000 3.067 31 H HA 0.495 5.050 4.556 -0.001 0.000 0.265 31 H C 0.777 176.103 175.328 -0.003 0.000 1.234 31 H CA -0.754 55.323 56.048 0.049 0.000 1.452 31 H CB 0.160 29.972 29.762 0.083 0.000 1.527 31 H HN 0.346 nan 8.280 nan 0.000 0.486 32 L N 5.476 126.470 121.223 -0.382 0.000 2.513 32 L HA 0.010 4.349 4.340 -0.001 0.000 0.272 32 L C -0.095 176.620 176.870 -0.259 0.000 1.187 32 L CA 0.599 55.289 54.840 -0.250 0.000 0.895 32 L CB 0.175 42.098 42.059 -0.227 0.000 1.147 32 L HN 0.841 nan 8.230 nan 0.000 0.483 33 L N 3.076 124.250 121.223 -0.082 0.000 2.200 33 L HA 0.249 4.588 4.340 -0.001 0.000 0.200 33 L C 0.854 177.703 176.870 -0.035 0.000 1.072 33 L CA 0.738 55.569 54.840 -0.015 0.000 0.787 33 L CB -0.072 42.021 42.059 0.057 0.000 0.957 33 L HN 0.798 nan 8.230 nan 0.000 0.459 34 T N -1.803 112.738 114.554 -0.021 0.000 2.886 34 T HA 0.216 4.565 4.350 -0.001 0.000 0.330 34 T C -0.481 174.147 174.700 -0.120 0.000 1.488 34 T CA -0.647 61.422 62.100 -0.052 0.000 1.054 34 T CB 1.535 70.412 68.868 0.015 0.000 1.348 34 T HN -0.022 nan 8.240 nan 0.000 0.489 35 K N 1.139 121.382 120.400 -0.261 0.000 2.374 35 K HA 0.195 4.514 4.320 -0.001 0.000 0.196 35 K C 0.773 177.333 176.600 -0.067 0.000 1.023 35 K CA -0.108 55.879 56.287 -0.499 0.000 1.103 35 K CB 0.462 32.554 32.500 -0.680 0.000 0.848 35 K HN 0.463 nan 8.250 nan 0.000 0.528 36 S N 1.819 117.538 115.700 0.031 0.000 2.548 36 S HA 0.154 4.623 4.470 -0.001 0.000 0.277 36 S C -1.849 172.889 174.600 0.229 0.000 1.315 36 S CA -1.418 56.843 58.200 0.102 0.000 1.050 36 S CB 0.924 64.161 63.200 0.062 0.000 0.918 36 S HN -0.101 nan 8.310 nan 0.000 0.497 37 P HA 0.028 nan 4.420 nan 0.000 0.228 37 P C 0.163 177.656 177.300 0.322 0.000 1.151 37 P CA 0.475 63.714 63.100 0.232 0.000 0.770 37 P CB -0.025 31.752 31.700 0.130 0.000 0.786 38 S N 0.079 115.903 115.700 0.206 0.000 2.465 38 S HA 0.173 4.642 4.470 -0.001 0.000 0.279 38 S C 1.045 175.584 174.600 -0.102 0.000 1.201 38 S CA -0.711 57.543 58.200 0.089 0.000 1.053 38 S CB 0.096 63.314 63.200 0.029 0.000 0.953 38 S HN -0.133 nan 8.310 nan 0.000 0.488 39 L N 5.883 126.977 121.223 -0.216 0.000 2.261 39 L HA -0.020 4.319 4.340 -0.001 0.000 0.216 39 L C 1.760 178.436 176.870 -0.324 0.000 1.114 39 L CA 1.787 56.306 54.840 -0.534 0.000 0.777 39 L CB -0.601 41.296 42.059 -0.271 0.000 0.910 39 L HN 0.686 nan 8.230 nan 0.000 0.440 40 N N -0.291 118.310 118.700 -0.166 0.000 2.290 40 N HA -0.008 4.732 4.740 -0.001 0.000 0.179 40 N C 1.822 177.273 175.510 -0.097 0.000 1.016 40 N CA 1.215 54.201 53.050 -0.107 0.000 0.871 40 N CB -0.179 38.274 38.487 -0.056 0.000 0.987 40 N HN 0.466 nan 8.380 nan 0.000 0.431 41 A N 1.208 123.978 122.820 -0.084 0.000 1.972 41 A HA 0.017 4.337 4.320 -0.001 0.000 0.219 41 A C 2.332 179.870 177.584 -0.076 0.000 1.169 41 A CA 1.770 53.775 52.037 -0.054 0.000 0.635 41 A CB -0.518 18.473 19.000 -0.016 0.000 0.810 41 A HN 0.315 nan 8.150 nan 0.000 0.446 42 A N -0.385 122.339 122.820 -0.161 0.000 1.897 42 A HA -0.079 4.241 4.320 -0.001 0.000 0.215 42 A C 2.089 179.595 177.584 -0.131 0.000 1.181 42 A CA 1.740 53.668 52.037 -0.181 0.000 0.620 42 A CB -0.343 18.385 19.000 -0.452 0.000 0.821 42 A HN 0.481 nan 8.150 nan 0.000 0.443 43 K N -0.117 120.196 120.400 -0.145 0.000 2.148 43 K HA -0.093 4.226 4.320 -0.001 0.000 0.204 43 K C 2.414 178.985 176.600 -0.049 0.000 1.050 43 K CA 1.314 57.548 56.287 -0.087 0.000 0.942 43 K CB -0.105 32.346 32.500 -0.082 0.000 0.724 43 K HN 0.541 nan 8.250 nan 0.000 0.446 44 S N 0.725 116.396 115.700 -0.048 0.000 2.371 44 S HA -0.110 4.360 4.470 -0.001 0.000 0.224 44 S C 1.795 176.386 174.600 -0.016 0.000 1.029 44 S CA 0.886 59.069 58.200 -0.028 0.000 0.978 44 S CB -0.095 63.088 63.200 -0.027 0.000 0.833 44 S HN 0.154 nan 8.310 nan 0.000 0.466 45 E N 1.029 121.220 120.200 -0.016 0.000 2.110 45 E HA -0.098 4.251 4.350 -0.001 0.000 0.193 45 E C 2.059 178.670 176.600 0.018 0.000 0.988 45 E CA 1.015 57.418 56.400 0.004 0.000 0.804 45 E CB -0.626 29.079 29.700 0.007 0.000 0.745 45 E HN 0.541 nan 8.360 nan 0.000 0.458 46 L N 1.630 122.859 121.223 0.010 0.000 2.046 46 L HA -0.150 4.189 4.340 -0.001 0.000 0.208 46 L C 1.487 178.359 176.870 0.004 0.000 1.077 46 L CA 1.878 56.728 54.840 0.017 0.000 0.747 46 L CB -0.365 41.699 42.059 0.009 0.000 0.896 46 L HN -0.100 nan 8.230 nan 0.000 0.432 47 D N -0.426 119.973 120.400 -0.003 0.000 2.183 47 D HA -0.190 4.449 4.640 -0.001 0.000 0.203 47 D C 2.080 178.378 176.300 -0.003 0.000 0.969 47 D CA 1.170 55.168 54.000 -0.004 0.000 0.842 47 D CB 0.010 40.805 40.800 -0.008 0.000 0.957 47 D HN 0.446 nan 8.370 nan 0.000 0.484 48 K N 0.920 121.320 120.400 0.000 0.000 2.057 48 K HA -0.076 4.243 4.320 -0.001 0.000 0.206 48 K C 1.992 178.595 176.600 0.004 0.000 1.050 48 K CA 1.296 57.584 56.287 0.003 0.000 0.935 48 K CB -0.009 32.494 32.500 0.006 0.000 0.715 48 K HN -0.009 nan 8.250 nan 0.000 0.439 49 A N 1.131 123.956 122.820 0.008 0.000 1.902 49 A HA -0.094 4.225 4.320 -0.001 0.000 0.217 49 A C 1.994 179.562 177.584 -0.026 0.000 1.181 49 A CA 1.286 53.319 52.037 -0.006 0.000 0.623 49 A CB -0.338 18.657 19.000 -0.009 0.000 0.818 49 A HN 0.334 nan 8.150 nan 0.000 0.443 50 I N -1.816 118.742 120.570 -0.021 0.000 3.035 50 I HA 0.115 4.284 4.170 -0.001 0.000 0.271 50 I C 1.858 177.969 176.117 -0.010 0.000 1.190 50 I CA 1.418 62.707 61.300 -0.019 0.000 1.472 50 I CB -1.245 36.747 38.000 -0.014 0.000 1.116 50 I HN 0.532 nan 8.210 nan 0.000 0.443 51 G N 2.546 111.342 108.800 -0.007 0.000 2.141 51 G HA2 -0.243 3.717 3.960 -0.001 0.000 0.231 51 G HA3 -0.243 3.717 3.960 -0.001 0.000 0.231 51 G C 0.403 175.300 174.900 -0.003 0.000 0.984 51 G CA 0.387 45.485 45.100 -0.004 0.000 0.660 51 G HN 0.570 nan 8.290 nan 0.000 0.525 52 R N -1.647 118.851 120.500 -0.004 0.000 2.781 52 R HA 0.585 4.924 4.340 -0.001 0.000 0.269 52 R C -1.183 175.115 176.300 -0.003 0.000 1.025 52 R CA -0.991 55.108 56.100 -0.003 0.000 0.914 52 R CB 0.335 30.634 30.300 -0.002 0.000 1.236 52 R HN -0.004 nan 8.270 nan 0.000 0.465 53 N N -0.036 118.662 118.700 -0.003 0.000 2.401 53 N HA 0.204 4.943 4.740 -0.001 0.000 0.255 53 N C -0.321 175.188 175.510 -0.002 0.000 1.110 53 N CA -0.245 52.802 53.050 -0.004 0.000 0.949 53 N CB 0.864 39.349 38.487 -0.004 0.000 1.110 53 N HN 0.517 nan 8.380 nan 0.000 0.490 54 C N 1.214 120.513 119.300 -0.003 0.000 2.609 54 C HA 0.277 4.736 4.460 -0.001 0.000 0.305 54 C C 0.848 175.839 174.990 0.001 0.000 1.319 54 C CA -0.355 58.664 59.018 0.001 0.000 1.793 54 C CB -1.167 26.575 27.740 0.003 0.000 2.260 54 C HN 0.924 nan 8.230 nan 0.000 0.535 55 N N 0.416 119.114 118.700 -0.004 0.000 2.727 55 N HA -0.124 4.616 4.740 -0.001 0.000 0.251 55 N C 0.712 176.220 175.510 -0.003 0.000 1.040 55 N CA 1.277 54.323 53.050 -0.007 0.000 0.712 55 N CB -1.336 37.148 38.487 -0.003 0.000 0.912 55 N HN 0.958 nan 8.380 nan 0.000 0.545 56 G N -1.994 106.803 108.800 -0.005 0.000 2.187 56 G HA2 -0.241 3.718 3.960 -0.001 0.000 0.261 56 G HA3 -0.241 3.718 3.960 -0.001 0.000 0.261 56 G C -0.043 174.874 174.900 0.028 0.000 1.000 56 G CA 0.625 45.729 45.100 0.005 0.000 0.718 56 G HN 0.987 nan 8.290 nan 0.000 0.519 57 V N 1.299 121.227 119.914 0.024 0.000 2.760 57 V HA 0.780 4.899 4.120 -0.001 0.000 0.309 57 V C 0.345 176.456 176.094 0.028 0.000 1.077 57 V CA -0.424 61.895 62.300 0.033 0.000 0.910 57 V CB 2.049 33.888 31.823 0.026 0.000 1.008 57 V HN 0.729 nan 8.190 nan 0.000 0.424 58 I N 0.745 121.335 120.570 0.034 0.000 3.145 58 I HA 0.873 5.042 4.170 -0.001 0.000 0.313 58 I C 0.132 176.265 176.117 0.026 0.000 1.122 58 I CA -0.644 60.672 61.300 0.027 0.000 0.987 58 I CB 2.568 40.586 38.000 0.030 0.000 1.236 58 I HN 0.663 nan 8.210 nan 0.000 0.453 59 T N -0.765 113.801 114.554 0.021 0.000 2.874 59 T HA 0.291 4.640 4.350 -0.001 0.000 0.281 59 T C 0.804 175.518 174.700 0.023 0.000 0.994 59 T CA -0.432 61.680 62.100 0.019 0.000 1.015 59 T CB 1.795 70.671 68.868 0.013 0.000 1.028 59 T HN 0.919 nan 8.240 nan 0.000 0.523 60 K N 0.366 120.778 120.400 0.021 0.000 2.044 60 K HA -0.198 4.121 4.320 -0.001 0.000 0.210 60 K C 1.493 178.113 176.600 0.032 0.000 1.049 60 K CA 2.116 58.418 56.287 0.024 0.000 0.927 60 K CB -0.406 32.104 32.500 0.016 0.000 0.713 60 K HN 0.657 nan 8.250 nan 0.000 0.443 61 D N 0.619 121.033 120.400 0.024 0.000 2.104 61 D HA -0.164 4.475 4.640 -0.001 0.000 0.194 61 D C 1.717 178.036 176.300 0.032 0.000 0.994 61 D CA 1.413 55.428 54.000 0.024 0.000 0.830 61 D CB -0.084 40.724 40.800 0.013 0.000 0.959 61 D HN 0.387 nan 8.370 nan 0.000 0.452 62 E N 0.137 120.353 120.200 0.026 0.000 2.106 62 E HA -0.084 4.265 4.350 -0.001 0.000 0.192 62 E C 2.068 178.690 176.600 0.035 0.000 0.984 62 E CA 0.930 57.343 56.400 0.022 0.000 0.806 62 E CB -0.056 29.651 29.700 0.012 0.000 0.750 62 E HN 0.224 nan 8.360 nan 0.000 0.458 63 A N 1.184 124.034 122.820 0.050 0.000 1.930 63 A HA -0.216 4.103 4.320 -0.001 0.000 0.217 63 A C 1.880 179.546 177.584 0.136 0.000 1.175 63 A CA 1.345 53.426 52.037 0.074 0.000 0.627 63 A CB -0.270 18.766 19.000 0.061 0.000 0.815 63 A HN 0.139 nan 8.150 nan 0.000 0.443 64 E N -0.744 119.538 120.200 0.137 0.000 2.158 64 E HA -0.132 4.217 4.350 -0.001 0.000 0.191 64 E C 2.008 178.725 176.600 0.195 0.000 0.982 64 E CA 1.112 57.640 56.400 0.213 0.000 0.823 64 E CB -0.020 29.760 29.700 0.134 0.000 0.766 64 E HN 0.659 nan 8.360 nan 0.000 0.468 65 K N 0.967 121.434 120.400 0.112 0.000 2.057 65 K HA -0.109 4.210 4.320 -0.001 0.000 0.206 65 K C 1.955 178.616 176.600 0.101 0.000 1.050 65 K CA 0.871 57.206 56.287 0.079 0.000 0.935 65 K CB 0.003 32.525 32.500 0.036 0.000 0.715 65 K HN 0.046 nan 8.250 nan 0.000 0.439 66 L N 0.122 121.397 121.223 0.087 0.000 2.083 66 L HA -0.142 4.197 4.340 -0.001 0.000 0.209 66 L C 2.393 179.421 176.870 0.264 0.000 1.083 66 L CA 0.829 55.698 54.840 0.048 0.000 0.752 66 L CB -0.512 41.460 42.059 -0.144 0.000 0.899 66 L HN 0.218 nan 8.230 nan 0.000 0.433 67 F N 1.626 121.677 119.950 0.168 0.000 2.102 67 F HA -0.199 4.327 4.527 -0.001 0.000 0.298 67 F C 2.413 178.409 175.800 0.328 0.000 1.105 67 F CA 1.446 59.619 58.000 0.288 0.000 1.239 67 F CB -0.603 38.556 39.000 0.266 0.000 0.991 67 F HN 0.104 nan 8.300 nan 0.000 0.474 68 N N 0.591 119.457 118.700 0.276 0.000 2.104 68 N HA -0.204 4.535 4.740 -0.001 0.000 0.190 68 N C 1.850 177.454 175.510 0.156 0.000 1.024 68 N CA 1.595 54.758 53.050 0.189 0.000 0.853 68 N CB -0.577 37.963 38.487 0.088 0.000 1.008 68 N HN 0.520 nan 8.380 nan 0.000 0.424 69 Q N 0.213 120.102 119.800 0.148 0.000 2.084 69 Q HA -0.114 4.225 4.340 -0.001 0.000 0.202 69 Q C 1.068 177.148 176.000 0.134 0.000 0.978 69 Q CA 1.158 57.031 55.803 0.116 0.000 0.844 69 Q CB -0.041 28.753 28.738 0.094 0.000 0.898 69 Q HN 0.360 nan 8.270 nan 0.000 0.426 70 D N -0.072 120.458 120.400 0.215 0.000 2.144 70 D HA -0.110 4.529 4.640 -0.001 0.000 0.200 70 D C 1.963 178.399 176.300 0.227 0.000 0.978 70 D CA 0.857 54.992 54.000 0.224 0.000 0.833 70 D CB -0.073 40.923 40.800 0.327 0.000 0.961 70 D HN 0.052 nan 8.370 nan 0.000 0.470 71 V N 0.880 120.907 119.914 0.188 0.000 2.358 71 V HA -0.209 3.910 4.120 -0.001 0.000 0.246 71 V C 2.101 178.190 176.094 -0.009 0.000 1.047 71 V CA 1.730 64.028 62.300 -0.003 0.000 1.035 71 V CB -0.429 31.094 31.823 -0.500 0.000 0.658 71 V HN 0.079 nan 8.190 nan 0.000 0.452 72 D N 0.393 120.809 120.400 0.027 0.000 2.097 72 D HA -0.150 4.489 4.640 -0.001 0.000 0.195 72 D C 2.135 178.441 176.300 0.010 0.000 0.989 72 D CA 1.576 55.590 54.000 0.023 0.000 0.827 72 D CB -0.167 40.661 40.800 0.046 0.000 0.966 72 D HN 0.346 nan 8.370 nan 0.000 0.456 73 A N 0.447 123.284 122.820 0.027 0.000 1.902 73 A HA -0.003 4.316 4.320 -0.001 0.000 0.217 73 A C 2.360 179.939 177.584 -0.008 0.000 1.181 73 A CA 2.289 54.331 52.037 0.009 0.000 0.623 73 A CB -1.104 17.907 19.000 0.018 0.000 0.818 73 A HN 0.334 nan 8.150 nan 0.000 0.443 74 A N -0.557 122.271 122.820 0.014 0.000 1.858 74 A HA -0.029 4.290 4.320 -0.001 0.000 0.216 74 A C 2.248 179.806 177.584 -0.045 0.000 1.190 74 A CA 1.877 53.919 52.037 0.009 0.000 0.617 74 A CB -1.076 17.982 19.000 0.097 0.000 0.827 74 A HN 0.413 nan 8.150 nan 0.000 0.443 75 V N 0.059 119.936 119.914 -0.061 0.000 2.287 75 V HA -0.291 3.828 4.120 -0.001 0.000 0.248 75 V C 2.658 178.656 176.094 -0.159 0.000 1.053 75 V CA 2.351 64.568 62.300 -0.138 0.000 1.027 75 V CB -0.843 30.918 31.823 -0.103 0.000 0.646 75 V HN 0.524 nan 8.190 nan 0.000 0.447 76 R N -0.026 120.419 120.500 -0.091 0.000 2.120 76 R HA -0.104 4.235 4.340 -0.001 0.000 0.234 76 R C 2.443 178.694 176.300 -0.081 0.000 1.123 76 R CA 1.358 57.411 56.100 -0.078 0.000 0.975 76 R CB -0.753 29.522 30.300 -0.043 0.000 0.866 76 R HN 0.611 nan 8.270 nan 0.000 0.446 77 G N 1.093 109.849 108.800 -0.073 0.000 2.402 77 G HA2 -0.221 3.738 3.960 -0.001 0.000 0.216 77 G HA3 -0.221 3.738 3.960 -0.001 0.000 0.216 77 G C 1.434 176.284 174.900 -0.083 0.000 1.162 77 G CA 0.476 45.537 45.100 -0.065 0.000 0.777 77 G HN 0.156 nan 8.290 nan 0.000 0.539 78 I N 0.401 120.896 120.570 -0.125 0.000 2.226 78 I HA -0.129 4.040 4.170 -0.001 0.000 0.245 78 I C 2.488 178.510 176.117 -0.158 0.000 1.100 78 I CA 0.819 62.027 61.300 -0.153 0.000 1.374 78 I CB -0.106 37.725 38.000 -0.281 0.000 1.057 78 I HN 0.109 nan 8.210 nan 0.000 0.413 79 L N -0.223 120.883 121.223 -0.195 0.000 2.465 79 L HA -0.070 4.269 4.340 -0.001 0.000 0.224 79 L C 2.303 179.130 176.870 -0.072 0.000 1.145 79 L CA 0.719 55.474 54.840 -0.142 0.000 0.834 79 L CB -0.369 41.604 42.059 -0.143 0.000 0.944 79 L HN 0.144 nan 8.230 nan 0.000 0.451 80 R N -0.600 119.861 120.500 -0.064 0.000 2.362 80 R HA 0.109 4.448 4.340 -0.001 0.000 0.227 80 R C 0.375 176.657 176.300 -0.030 0.000 0.905 80 R CA -0.121 55.955 56.100 -0.039 0.000 1.067 80 R CB 0.345 30.622 30.300 -0.038 0.000 1.078 80 R HN 0.199 nan 8.270 nan 0.000 0.516 81 N N 0.212 118.892 118.700 -0.034 0.000 2.419 81 N HA 0.110 4.850 4.740 -0.001 0.000 0.277 81 N C 0.277 175.781 175.510 -0.009 0.000 1.006 81 N CA 0.098 53.135 53.050 -0.021 0.000 0.923 81 N CB 1.909 40.381 38.487 -0.025 0.000 1.140 81 N HN 0.015 nan 8.380 nan 0.000 0.488 82 A N 3.914 126.732 122.820 -0.004 0.000 2.121 82 A HA -0.090 4.229 4.320 -0.001 0.000 0.218 82 A C 1.822 179.411 177.584 0.009 0.000 1.154 82 A CA 1.352 53.391 52.037 0.003 0.000 0.679 82 A CB 0.061 19.063 19.000 0.002 0.000 0.795 82 A HN 0.703 nan 8.150 nan 0.000 0.458 83 K N -0.803 119.602 120.400 0.009 0.000 2.242 83 K HA 0.302 4.621 4.320 -0.001 0.000 0.200 83 K C 1.606 178.220 176.600 0.023 0.000 1.050 83 K CA 0.469 56.764 56.287 0.015 0.000 0.981 83 K CB -0.068 32.441 32.500 0.014 0.000 0.795 83 K HN 0.440 nan 8.250 nan 0.000 0.477 84 L N 0.481 121.716 121.223 0.019 0.000 2.127 84 L HA 0.022 4.361 4.340 -0.001 0.000 0.203 84 L C 2.331 179.240 176.870 0.064 0.000 1.080 84 L CA 0.806 55.667 54.840 0.035 0.000 0.768 84 L CB -0.311 41.754 42.059 0.010 0.000 0.924 84 L HN 0.078 nan 8.230 nan 0.000 0.444 85 K N 0.764 121.186 120.400 0.037 0.000 2.034 85 K HA -0.207 4.112 4.320 -0.001 0.000 0.214 85 K C -0.512 176.150 176.600 0.104 0.000 1.051 85 K CA 2.111 58.432 56.287 0.056 0.000 0.931 85 K CB -0.903 31.609 32.500 0.020 0.000 0.715 85 K HN 0.168 nan 8.250 nan 0.000 0.446 86 P HA -0.131 nan 4.420 nan 0.000 0.216 86 P C 1.430 178.781 177.300 0.085 0.000 1.150 86 P CA 1.072 64.213 63.100 0.068 0.000 0.837 86 P CB -0.016 31.709 31.700 0.041 0.000 0.786 87 V N -1.332 118.639 119.914 0.096 0.000 2.307 87 V HA -0.259 3.860 4.120 -0.001 0.000 0.245 87 V C 2.429 178.609 176.094 0.144 0.000 1.045 87 V CA 1.647 64.008 62.300 0.102 0.000 1.024 87 V CB -1.579 30.296 31.823 0.087 0.000 0.651 87 V HN -0.016 nan 8.190 nan 0.000 0.449 88 Y N 1.688 122.018 120.300 0.049 0.000 2.081 88 Y HA -0.303 4.245 4.550 -0.003 0.000 0.280 88 Y C 2.497 178.426 175.900 0.048 0.000 1.163 88 Y CA 2.271 60.402 58.100 0.052 0.000 1.135 88 Y CB -0.363 38.118 38.460 0.034 0.000 0.970 88 Y HN 0.316 nan 8.280 nan 0.000 0.498 89 D N -0.793 119.729 120.400 0.203 0.000 2.149 89 D HA -0.180 4.459 4.640 -0.001 0.000 0.198 89 D C 2.362 178.686 176.300 0.039 0.000 0.990 89 D CA 1.677 55.743 54.000 0.109 0.000 0.839 89 D CB -0.603 40.261 40.800 0.107 0.000 0.948 89 D HN 0.488 nan 8.370 nan 0.000 0.460 90 S N -0.404 115.325 115.700 0.048 0.000 2.515 90 S HA -0.028 4.441 4.470 -0.001 0.000 0.231 90 S C 1.011 175.640 174.600 0.048 0.000 0.987 90 S CA 0.031 58.257 58.200 0.044 0.000 0.936 90 S CB -0.226 63.004 63.200 0.050 0.000 0.766 90 S HN 0.104 nan 8.310 nan 0.000 0.528 91 L N 2.210 123.433 121.223 0.000 0.000 2.375 91 L HA 0.463 4.802 4.340 -0.001 0.000 0.268 91 L C 0.236 177.059 176.870 -0.078 0.000 1.058 91 L CA -1.066 53.776 54.840 0.004 0.000 0.803 91 L CB 0.888 42.935 42.059 -0.019 0.000 1.212 91 L HN 0.294 nan 8.230 nan 0.000 0.451 92 D N 0.478 120.839 120.400 -0.065 0.000 2.384 92 D HA 0.208 4.847 4.640 -0.001 0.000 0.244 92 D C 0.916 177.115 176.300 -0.167 0.000 1.251 92 D CA -0.018 53.920 54.000 -0.103 0.000 0.961 92 D CB 0.833 41.570 40.800 -0.105 0.000 1.116 92 D HN 0.546 nan 8.370 nan 0.000 0.484 93 A N 0.051 122.787 122.820 -0.140 0.000 1.972 93 A HA -0.095 4.224 4.320 -0.001 0.000 0.219 93 A C 2.136 179.604 177.584 -0.192 0.000 1.169 93 A CA 1.316 53.273 52.037 -0.134 0.000 0.635 93 A CB -0.927 18.043 19.000 -0.050 0.000 0.810 93 A HN 0.423 nan 8.150 nan 0.000 0.446 94 V N -0.026 119.708 119.914 -0.300 0.000 2.323 94 V HA -0.218 3.901 4.120 -0.001 0.000 0.244 94 V C 2.560 178.326 176.094 -0.547 0.000 1.041 94 V CA 2.016 63.976 62.300 -0.566 0.000 1.025 94 V CB -0.817 30.509 31.823 -0.829 0.000 0.656 94 V HN 0.515 nan 8.190 nan 0.000 0.451 95 R N -0.089 120.158 120.500 -0.422 0.000 2.120 95 R HA -0.113 4.226 4.340 -0.001 0.000 0.234 95 R C 2.506 178.656 176.300 -0.250 0.000 1.123 95 R CA 1.227 57.121 56.100 -0.344 0.000 0.975 95 R CB -0.368 29.817 30.300 -0.191 0.000 0.866 95 R HN 0.480 nan 8.270 nan 0.000 0.446 96 R N 0.030 120.379 120.500 -0.252 0.000 2.105 96 R HA -0.134 4.205 4.340 -0.001 0.000 0.239 96 R C 2.402 178.643 176.300 -0.098 0.000 1.135 96 R CA 1.541 57.477 56.100 -0.274 0.000 0.967 96 R CB -0.459 29.538 30.300 -0.506 0.000 0.861 96 R HN 0.266 nan 8.270 nan 0.000 0.442 97 C N -0.051 119.159 119.300 -0.150 0.000 2.425 97 C HA -0.086 4.373 4.460 -0.001 0.000 0.277 97 C C 2.912 177.809 174.990 -0.156 0.000 1.280 97 C CA 0.779 59.744 59.018 -0.088 0.000 1.744 97 C CB -0.936 26.802 27.740 -0.004 0.000 1.989 97 C HN 0.596 nan 8.230 nan 0.000 0.491 98 A N -0.175 122.430 122.820 -0.359 0.000 1.933 98 A HA -0.126 4.193 4.320 -0.001 0.000 0.218 98 A C 2.025 179.435 177.584 -0.290 0.000 1.175 98 A CA 1.538 53.246 52.037 -0.549 0.000 0.628 98 A CB -0.548 17.602 19.000 -1.417 0.000 0.814 98 A HN 0.504 nan 8.150 nan 0.000 0.444 99 L N -0.098 121.096 121.223 -0.048 0.000 2.072 99 L HA -0.026 4.313 4.340 -0.001 0.000 0.205 99 L C 2.220 179.157 176.870 0.112 0.000 1.079 99 L CA 1.515 56.478 54.840 0.205 0.000 0.752 99 L CB -0.326 41.925 42.059 0.320 0.000 0.906 99 L HN 0.427 nan 8.230 nan 0.000 0.436 100 I N -0.301 120.331 120.570 0.104 0.000 2.286 100 I HA -0.303 3.866 4.170 -0.001 0.000 0.248 100 I C 2.337 178.494 176.117 0.066 0.000 1.115 100 I CA 1.282 62.629 61.300 0.079 0.000 1.392 100 I CB -0.627 37.407 38.000 0.055 0.000 1.065 100 I HN 0.453 nan 8.210 nan 0.000 0.418 101 N N 1.625 120.340 118.700 0.026 0.000 2.043 101 N HA -0.205 4.534 4.740 -0.001 0.000 0.193 101 N C 1.966 177.550 175.510 0.124 0.000 1.037 101 N CA 1.849 54.933 53.050 0.057 0.000 0.851 101 N CB -0.138 38.373 38.487 0.040 0.000 1.027 101 N HN 0.273 nan 8.380 nan 0.000 0.422 102 M N 0.005 119.629 119.600 0.039 0.000 2.149 102 M HA -0.140 4.339 4.480 -0.001 0.000 0.261 102 M C 2.237 178.496 176.300 -0.068 0.000 1.064 102 M CA 1.107 56.345 55.300 -0.103 0.000 1.102 102 M CB -0.195 32.210 32.600 -0.326 0.000 1.369 102 M HN -0.041 nan 8.290 nan 0.000 0.408 103 V N -0.105 119.807 119.914 -0.003 0.000 2.307 103 V HA -0.262 3.857 4.120 -0.001 0.000 0.245 103 V C 2.118 178.249 176.094 0.062 0.000 1.045 103 V CA 1.871 64.172 62.300 0.001 0.000 1.024 103 V CB -0.778 31.046 31.823 0.002 0.000 0.651 103 V HN 0.369 nan 8.190 nan 0.000 0.449 104 F N 0.628 120.569 119.950 -0.014 0.000 2.091 104 F HA -0.296 4.230 4.527 -0.002 0.000 0.299 104 F C 2.622 178.446 175.800 0.040 0.000 1.103 104 F CA 2.542 60.557 58.000 0.024 0.000 1.228 104 F CB -0.176 38.858 39.000 0.056 0.000 0.984 104 F HN 0.126 nan 8.300 nan 0.000 0.477 105 Q N -0.065 119.914 119.800 0.297 0.000 2.049 105 Q HA -0.181 4.158 4.340 -0.001 0.000 0.198 105 Q C 2.042 178.092 176.000 0.083 0.000 0.971 105 Q CA 1.855 57.795 55.803 0.228 0.000 0.833 105 Q CB -0.099 28.816 28.738 0.296 0.000 0.896 105 Q HN 0.635 nan 8.270 nan 0.000 0.434 106 M N -1.973 117.634 119.600 0.013 0.000 2.313 106 M HA 0.354 4.833 4.480 -0.001 0.000 0.273 106 M C 0.309 176.586 176.300 -0.040 0.000 1.049 106 M CA 0.664 55.953 55.300 -0.020 0.000 1.004 106 M CB 1.228 33.794 32.600 -0.056 0.000 1.461 106 M HN 0.128 nan 8.290 nan 0.000 0.514 107 G N 2.182 110.948 108.800 -0.056 0.000 2.731 107 G HA2 -0.237 3.722 3.960 -0.001 0.000 0.686 107 G HA3 -0.237 3.722 3.960 -0.001 0.000 0.686 107 G C -0.056 174.811 174.900 -0.054 0.000 1.395 107 G CA 0.132 45.197 45.100 -0.058 0.000 0.870 107 G HN 0.636 nan 8.290 nan 0.000 0.591 108 E N -0.262 119.910 120.200 -0.046 0.000 2.058 108 E HA -0.169 4.180 4.350 -0.001 0.000 0.194 108 E C 2.518 179.102 176.600 -0.026 0.000 0.997 108 E CA 2.148 58.525 56.400 -0.039 0.000 0.801 108 E CB -0.260 29.418 29.700 -0.037 0.000 0.746 108 E HN 0.653 nan 8.360 nan 0.000 0.450 109 T N 0.046 114.590 114.554 -0.016 0.000 2.720 109 T HA -0.132 4.217 4.350 -0.001 0.000 0.268 109 T C 1.717 176.432 174.700 0.026 0.000 1.037 109 T CA 1.218 63.319 62.100 0.003 0.000 1.144 109 T CB -0.706 68.163 68.868 0.002 0.000 0.864 109 T HN 0.423 nan 8.240 nan 0.000 0.444 110 G N 1.298 110.111 108.800 0.021 0.000 2.480 110 G HA2 -0.195 3.764 3.960 -0.001 0.000 0.216 110 G HA3 -0.195 3.764 3.960 -0.001 0.000 0.216 110 G C 1.708 176.655 174.900 0.078 0.000 1.200 110 G CA 1.053 46.192 45.100 0.065 0.000 0.782 110 G HN 0.444 nan 8.290 nan 0.000 0.554 111 V N 1.711 121.572 119.914 -0.089 0.000 2.407 111 V HA -0.114 4.006 4.120 -0.001 0.000 0.248 111 V C 3.298 179.381 176.094 -0.019 0.000 1.055 111 V CA 1.858 64.024 62.300 -0.223 0.000 1.049 111 V CB -0.917 30.751 31.823 -0.259 0.000 0.662 111 V HN 0.478 nan 8.190 nan 0.000 0.455 112 A N 0.597 123.426 122.820 0.016 0.000 2.125 112 A HA -0.045 4.274 4.320 -0.001 0.000 0.219 112 A C 2.234 179.871 177.584 0.089 0.000 1.156 112 A CA 1.563 53.625 52.037 0.041 0.000 0.671 112 A CB -0.823 18.189 19.000 0.019 0.000 0.794 112 A HN 0.565 nan 8.150 nan 0.000 0.459 113 G N -2.049 106.844 108.800 0.154 0.000 2.813 113 G HA2 0.154 4.113 3.960 -0.001 0.000 0.209 113 G HA3 0.154 4.113 3.960 -0.001 0.000 0.209 113 G C 0.310 175.320 174.900 0.183 0.000 1.150 113 G CA -0.050 45.141 45.100 0.151 0.000 0.785 113 G HN 0.356 nan 8.290 nan 0.000 0.535 114 F N 2.386 122.315 119.950 -0.034 0.000 2.833 114 F HA 0.239 4.764 4.527 -0.003 0.000 0.327 114 F C 1.991 177.769 175.800 -0.036 0.000 1.184 114 F CA -0.724 57.255 58.000 -0.035 0.000 1.328 114 F CB -0.632 38.332 39.000 -0.061 0.000 1.440 114 F HN -0.070 nan 8.300 nan 0.000 0.569 115 T N -0.476 114.131 114.554 0.088 0.000 2.624 115 T HA -0.307 4.042 4.350 -0.001 0.000 0.266 115 T C 2.020 176.735 174.700 0.024 0.000 1.050 115 T CA 2.059 64.184 62.100 0.041 0.000 1.163 115 T CB -0.098 68.779 68.868 0.014 0.000 0.861 115 T HN 0.355 nan 8.240 nan 0.000 0.443 116 N N 0.787 119.493 118.700 0.010 0.000 2.142 116 N HA -0.013 4.726 4.740 -0.001 0.000 0.186 116 N C 2.249 177.758 175.510 -0.002 0.000 1.023 116 N CA 1.069 54.116 53.050 -0.005 0.000 0.852 116 N CB -0.545 37.931 38.487 -0.019 0.000 0.998 116 N HN 0.308 nan 8.380 nan 0.000 0.424 117 S N 1.484 117.202 115.700 0.029 0.000 2.356 117 S HA 0.033 4.502 4.470 -0.001 0.000 0.223 117 S C 2.167 176.746 174.600 -0.034 0.000 1.032 117 S CA 0.618 58.830 58.200 0.020 0.000 1.005 117 S CB -0.272 62.996 63.200 0.114 0.000 0.867 117 S HN 0.239 nan 8.310 nan 0.000 0.449 118 L N 1.040 122.259 121.223 -0.006 0.000 2.042 118 L HA -0.120 4.220 4.340 -0.001 0.000 0.210 118 L C 2.769 179.619 176.870 -0.032 0.000 1.076 118 L CA 1.358 56.183 54.840 -0.026 0.000 0.749 118 L CB -0.505 41.559 42.059 0.008 0.000 0.893 118 L HN 0.277 nan 8.230 nan 0.000 0.432 119 R N 0.438 120.922 120.500 -0.027 0.000 2.092 119 R HA -0.144 4.195 4.340 -0.001 0.000 0.231 119 R C 2.269 178.528 176.300 -0.067 0.000 1.119 119 R CA 1.362 57.439 56.100 -0.038 0.000 0.970 119 R CB -0.075 30.206 30.300 -0.031 0.000 0.864 119 R HN 0.330 nan 8.270 nan 0.000 0.440 120 M N 0.170 119.726 119.600 -0.074 0.000 2.200 120 M HA -0.083 4.396 4.480 -0.001 0.000 0.265 120 M C 2.156 178.361 176.300 -0.159 0.000 1.066 120 M CA 1.244 56.477 55.300 -0.111 0.000 1.127 120 M CB -0.095 32.453 32.600 -0.086 0.000 1.379 120 M HN 0.131 nan 8.290 nan 0.000 0.420 121 L N 0.005 121.163 121.223 -0.110 0.000 2.093 121 L HA -0.202 4.138 4.340 -0.001 0.000 0.208 121 L C 2.693 179.510 176.870 -0.089 0.000 1.085 121 L CA 1.332 56.141 54.840 -0.053 0.000 0.755 121 L CB -0.583 41.454 42.059 -0.037 0.000 0.904 121 L HN 0.393 nan 8.230 nan 0.000 0.435 122 Q N 0.043 119.801 119.800 -0.069 0.000 2.170 122 Q HA -0.237 4.102 4.340 -0.001 0.000 0.203 122 Q C 1.896 177.821 176.000 -0.125 0.000 0.976 122 Q CA 1.412 57.183 55.803 -0.054 0.000 0.858 122 Q CB 0.122 28.842 28.738 -0.030 0.000 0.907 122 Q HN 0.537 nan 8.270 nan 0.000 0.433 123 Q N -0.187 119.503 119.800 -0.183 0.000 2.403 123 Q HA 0.036 4.375 4.340 -0.001 0.000 0.203 123 Q C -0.445 175.323 176.000 -0.387 0.000 0.932 123 Q CA 0.163 55.835 55.803 -0.219 0.000 0.945 123 Q CB 0.438 29.069 28.738 -0.178 0.000 1.045 123 Q HN 0.206 nan 8.270 nan 0.000 0.511 124 K N 0.416 120.419 120.400 -0.660 0.000 3.069 124 K HA -0.205 4.114 4.320 -0.001 0.000 0.267 124 K C -0.616 175.150 176.600 -1.389 0.000 1.082 124 K CA 0.524 55.935 56.287 -1.461 0.000 0.782 124 K CB -1.221 30.712 32.500 -0.944 0.000 1.230 124 K HN 0.241 nan 8.250 nan 0.000 0.488 125 R N 0.384 120.403 120.500 -0.802 0.000 3.171 125 R HA 0.091 4.430 4.340 -0.001 0.000 0.241 125 R C 0.720 176.857 176.300 -0.271 0.000 1.421 125 R CA -0.344 55.487 56.100 -0.449 0.000 1.444 125 R CB -0.167 29.986 30.300 -0.245 0.000 1.247 125 R HN 0.276 nan 8.270 nan 0.000 0.636 126 W N 0.851 122.149 121.300 -0.003 0.000 2.315 126 W HA -0.235 4.425 4.660 -0.000 0.000 0.323 126 W C 1.263 177.793 176.519 0.018 0.000 1.233 126 W CA 0.761 58.113 57.345 0.013 0.000 1.267 126 W CB -0.181 29.298 29.460 0.031 0.000 1.160 126 W HN 0.377 nan 8.180 nan 0.000 0.474 127 D N 0.136 120.671 120.400 0.225 0.000 2.117 127 D HA -0.169 4.470 4.640 -0.001 0.000 0.197 127 D C 1.791 178.141 176.300 0.084 0.000 0.987 127 D CA 1.813 55.894 54.000 0.135 0.000 0.829 127 D CB -0.527 40.330 40.800 0.095 0.000 0.961 127 D HN 0.336 nan 8.370 nan 0.000 0.460 128 E N 0.535 120.763 120.200 0.046 0.000 2.072 128 E HA -0.057 4.293 4.350 -0.001 0.000 0.191 128 E C 2.078 178.691 176.600 0.022 0.000 0.985 128 E CA 1.048 57.457 56.400 0.014 0.000 0.801 128 E CB -0.122 29.565 29.700 -0.021 0.000 0.750 128 E HN 0.234 nan 8.360 nan 0.000 0.452 129 A N 1.440 124.281 122.820 0.034 0.000 1.969 129 A HA -0.003 4.316 4.320 -0.001 0.000 0.218 129 A C 2.361 179.987 177.584 0.070 0.000 1.169 129 A CA 1.407 53.461 52.037 0.028 0.000 0.635 129 A CB -0.517 18.489 19.000 0.010 0.000 0.810 129 A HN 0.280 nan 8.150 nan 0.000 0.445 130 A N 0.283 123.172 122.820 0.115 0.000 1.898 130 A HA -0.133 4.187 4.320 -0.001 0.000 0.216 130 A C 1.725 179.357 177.584 0.080 0.000 1.181 130 A CA 1.727 53.848 52.037 0.141 0.000 0.620 130 A CB -0.482 18.611 19.000 0.154 0.000 0.819 130 A HN 0.437 nan 8.150 nan 0.000 0.442 131 D N -0.145 120.280 120.400 0.043 0.000 2.144 131 D HA -0.154 4.485 4.640 -0.001 0.000 0.199 131 D C 1.810 178.102 176.300 -0.014 0.000 0.984 131 D CA 1.204 55.202 54.000 -0.004 0.000 0.834 131 D CB -0.437 40.359 40.800 -0.006 0.000 0.955 131 D HN 0.553 nan 8.370 nan 0.000 0.465 132 N N 0.673 119.382 118.700 0.016 0.000 2.216 132 N HA -0.073 4.666 4.740 -0.001 0.000 0.183 132 N C 1.992 177.544 175.510 0.070 0.000 1.017 132 N CA 0.288 53.349 53.050 0.018 0.000 0.861 132 N CB -0.013 38.482 38.487 0.014 0.000 0.986 132 N HN 0.173 nan 8.380 nan 0.000 0.428 133 L N 0.848 122.162 121.223 0.151 0.000 2.131 133 L HA -0.095 4.244 4.340 -0.001 0.000 0.210 133 L C 2.462 179.525 176.870 0.322 0.000 1.092 133 L CA 1.068 56.117 54.840 0.349 0.000 0.759 133 L CB -0.365 41.953 42.059 0.432 0.000 0.903 133 L HN 0.177 nan 8.230 nan 0.000 0.435 134 A N -0.486 122.338 122.820 0.007 0.000 2.121 134 A HA -0.121 4.199 4.320 -0.001 0.000 0.218 134 A C 1.388 178.793 177.584 -0.299 0.000 1.154 134 A CA 0.815 52.575 52.037 -0.461 0.000 0.679 134 A CB -0.233 18.286 19.000 -0.802 0.000 0.795 134 A HN 0.257 nan 8.150 nan 0.000 0.458 135 K N 1.711 122.064 120.400 -0.079 0.000 2.502 135 K HA 0.233 4.552 4.320 -0.001 0.000 0.244 135 K C -0.647 175.965 176.600 0.020 0.000 1.249 135 K CA 0.184 56.451 56.287 -0.032 0.000 1.193 135 K CB -0.103 32.372 32.500 -0.042 0.000 1.674 135 K HN 0.521 nan 8.250 nan 0.000 0.302 136 S N -1.353 114.420 115.700 0.120 0.000 2.570 136 S HA 0.296 4.765 4.470 -0.001 0.000 0.270 136 S C 0.531 175.276 174.600 0.241 0.000 1.149 136 S CA -1.164 57.132 58.200 0.160 0.000 0.837 136 S CB 1.998 65.400 63.200 0.337 0.000 1.124 136 S HN 0.409 nan 8.310 nan 0.000 0.465 137 R N -0.237 120.386 120.500 0.205 0.000 2.105 137 R HA -0.131 4.208 4.340 -0.001 0.000 0.239 137 R C 1.860 178.331 176.300 0.285 0.000 1.135 137 R CA 2.075 58.296 56.100 0.202 0.000 0.967 137 R CB -0.462 29.939 30.300 0.169 0.000 0.861 137 R HN 0.823 nan 8.270 nan 0.000 0.442 138 W N 0.577 122.004 121.300 0.212 0.000 2.317 138 W HA -0.318 4.342 4.660 -0.000 0.000 0.318 138 W C 1.879 178.526 176.519 0.212 0.000 1.227 138 W CA 1.992 59.478 57.345 0.236 0.000 1.269 138 W CB -0.925 28.752 29.460 0.362 0.000 1.155 138 W HN 0.195 nan 8.180 nan 0.000 0.484 139 Y N 1.526 121.797 120.300 -0.048 0.000 2.242 139 Y HA -0.178 4.371 4.550 -0.001 0.000 0.291 139 Y C 2.092 177.897 175.900 -0.158 0.000 1.137 139 Y CA 2.621 60.540 58.100 -0.302 0.000 1.181 139 Y CB -0.875 37.529 38.460 -0.094 0.000 0.989 139 Y HN 0.034 nan 8.280 nan 0.000 0.527 140 N N -0.719 118.036 118.700 0.092 0.000 2.270 140 N HA -0.157 4.582 4.740 -0.001 0.000 0.181 140 N C 1.668 177.135 175.510 -0.071 0.000 1.016 140 N CA 1.167 54.227 53.050 0.016 0.000 0.870 140 N CB -0.047 38.500 38.487 0.101 0.000 0.979 140 N HN 0.302 nan 8.380 nan 0.000 0.431 141 Q N -0.323 119.453 119.800 -0.039 0.000 2.096 141 Q HA 0.027 4.367 4.340 -0.001 0.000 0.197 141 Q C 0.550 176.486 176.000 -0.107 0.000 0.964 141 Q CA 1.181 56.959 55.803 -0.041 0.000 0.838 141 Q CB -0.268 28.488 28.738 0.030 0.000 0.906 141 Q HN 0.435 nan 8.270 nan 0.000 0.444 142 T N -1.813 112.625 114.554 -0.194 0.000 3.410 142 T HA 0.294 4.643 4.350 -0.001 0.000 0.328 142 T C -2.256 172.202 174.700 -0.403 0.000 1.567 142 T CA -1.584 60.380 62.100 -0.226 0.000 1.626 142 T CB 1.345 70.133 68.868 -0.132 0.000 0.939 142 T HN -0.082 nan 8.240 nan 0.000 0.656 143 P HA -0.111 nan 4.420 nan 0.000 0.216 143 P C 1.225 178.238 177.300 -0.478 0.000 1.150 143 P CA 1.110 63.794 63.100 -0.694 0.000 0.837 143 P CB 0.224 31.538 31.700 -0.644 0.000 0.786 144 N N -0.021 118.505 118.700 -0.291 0.000 2.142 144 N HA -0.141 4.598 4.740 -0.001 0.000 0.186 144 N C 2.046 177.448 175.510 -0.179 0.000 1.023 144 N CA 1.079 54.009 53.050 -0.201 0.000 0.852 144 N CB -0.743 37.659 38.487 -0.141 0.000 0.998 144 N HN 0.254 nan 8.380 nan 0.000 0.424 145 R N 1.043 121.446 120.500 -0.162 0.000 2.066 145 R HA 0.012 4.351 4.340 -0.001 0.000 0.232 145 R C 2.082 178.313 176.300 -0.115 0.000 1.131 145 R CA 1.473 57.526 56.100 -0.079 0.000 0.955 145 R CB -0.380 29.932 30.300 0.020 0.000 0.851 145 R HN 0.099 nan 8.270 nan 0.000 0.432 146 A N 1.569 124.147 122.820 -0.403 0.000 1.884 146 A HA -0.242 4.077 4.320 -0.001 0.000 0.219 146 A C 2.122 179.601 177.584 -0.175 0.000 1.197 146 A CA 2.069 53.686 52.037 -0.700 0.000 0.637 146 A CB -0.575 17.711 19.000 -1.190 0.000 0.827 146 A HN 0.460 nan 8.150 nan 0.000 0.450 147 K N -0.909 119.416 120.400 -0.125 0.000 2.063 147 K HA -0.152 4.167 4.320 -0.001 0.000 0.208 147 K C 2.380 178.992 176.600 0.021 0.000 1.048 147 K CA 1.550 57.852 56.287 0.026 0.000 0.928 147 K CB -0.200 32.291 32.500 -0.015 0.000 0.713 147 K HN 0.427 nan 8.250 nan 0.000 0.442 148 R N 0.327 120.798 120.500 -0.049 0.000 2.073 148 R HA -0.124 4.215 4.340 -0.001 0.000 0.234 148 R C 2.326 178.675 176.300 0.081 0.000 1.134 148 R CA 1.489 57.528 56.100 -0.102 0.000 0.952 148 R CB -0.561 29.534 30.300 -0.343 0.000 0.850 148 R HN 0.028 nan 8.270 nan 0.000 0.433 149 V N 1.544 121.576 119.914 0.196 0.000 2.295 149 V HA -0.251 3.868 4.120 -0.001 0.000 0.246 149 V C 2.314 178.549 176.094 0.235 0.000 1.049 149 V CA 1.790 64.241 62.300 0.252 0.000 1.024 149 V CB -0.416 31.678 31.823 0.452 0.000 0.648 149 V HN 0.291 nan 8.190 nan 0.000 0.447 150 I N -0.124 120.662 120.570 0.361 0.000 2.264 150 I HA -0.252 3.917 4.170 -0.001 0.000 0.248 150 I C 2.498 178.767 176.117 0.254 0.000 1.111 150 I CA 1.824 63.365 61.300 0.403 0.000 1.382 150 I CB -0.527 37.682 38.000 0.349 0.000 1.060 150 I HN 0.323 nan 8.210 nan 0.000 0.418 151 T N -0.197 114.444 114.554 0.145 0.000 2.857 151 T HA -0.127 4.222 4.350 -0.001 0.000 0.266 151 T C 1.879 176.595 174.700 0.026 0.000 1.048 151 T CA 1.780 63.928 62.100 0.079 0.000 1.139 151 T CB -0.199 68.693 68.868 0.040 0.000 0.874 151 T HN 0.367 nan 8.240 nan 0.000 0.455 152 T N 1.631 116.182 114.554 -0.005 0.000 2.759 152 T HA -0.051 4.298 4.350 -0.001 0.000 0.269 152 T C 1.481 176.042 174.700 -0.231 0.000 1.042 152 T CA 1.034 63.039 62.100 -0.159 0.000 1.140 152 T CB -0.399 68.353 68.868 -0.193 0.000 0.864 152 T HN 0.277 nan 8.240 nan 0.000 0.455 153 F N 1.049 120.947 119.950 -0.087 0.000 2.163 153 F HA 0.180 4.706 4.527 -0.001 0.000 0.297 153 F C 2.558 178.250 175.800 -0.179 0.000 1.094 153 F CA 0.404 58.329 58.000 -0.126 0.000 1.290 153 F CB -0.391 38.638 39.000 0.048 0.000 1.017 153 F HN -0.043 nan 8.300 nan 0.000 0.483 154 R N -0.109 120.478 120.500 0.144 0.000 2.073 154 R HA -0.152 4.187 4.340 -0.001 0.000 0.234 154 R C 2.257 178.509 176.300 -0.080 0.000 1.134 154 R CA 2.134 58.294 56.100 0.100 0.000 0.952 154 R CB -0.432 29.939 30.300 0.120 0.000 0.850 154 R HN 0.423 nan 8.270 nan 0.000 0.433 155 T N -4.469 110.007 114.554 -0.131 0.000 3.039 155 T HA 0.161 4.510 4.350 -0.001 0.000 0.250 155 T C 1.317 175.843 174.700 -0.289 0.000 1.052 155 T CA 0.823 62.822 62.100 -0.170 0.000 1.125 155 T CB 0.536 69.351 68.868 -0.087 0.000 0.908 155 T HN 0.404 nan 8.240 nan 0.000 0.473 156 G N 1.529 110.109 108.800 -0.367 0.000 2.143 156 G HA2 -0.188 3.771 3.960 -0.001 0.000 0.249 156 G HA3 -0.188 3.771 3.960 -0.001 0.000 0.249 156 G C 0.254 174.929 174.900 -0.375 0.000 0.981 156 G CA 0.762 45.608 45.100 -0.423 0.000 0.665 156 G HN 1.280 nan 8.290 nan 0.000 0.528 157 T N -4.450 109.914 114.554 -0.316 0.000 2.888 157 T HA 0.588 4.937 4.350 -0.001 0.000 0.288 157 T C 0.370 174.926 174.700 -0.240 0.000 1.063 157 T CA -0.500 61.450 62.100 -0.249 0.000 1.010 157 T CB 1.439 70.262 68.868 -0.076 0.000 1.214 157 T HN 0.289 nan 8.240 nan 0.000 0.533 158 W N 0.260 121.563 121.300 0.006 0.000 3.330 158 W HA 0.231 4.891 4.660 -0.001 0.000 0.348 158 W C 0.903 177.487 176.519 0.107 0.000 1.205 158 W CA -0.592 56.791 57.345 0.064 0.000 1.841 158 W CB 0.073 29.549 29.460 0.027 0.000 1.084 158 W HN 0.747 nan 8.180 nan 0.000 0.665 159 D N 0.984 121.522 120.400 0.231 0.000 2.149 159 D HA -0.257 4.382 4.640 -0.001 0.000 0.194 159 D C 2.233 178.607 176.300 0.124 0.000 1.001 159 D CA 1.968 56.057 54.000 0.148 0.000 0.849 159 D CB -0.639 40.203 40.800 0.070 0.000 0.939 159 D HN 0.187 nan 8.370 nan 0.000 0.449 160 A N -0.653 122.230 122.820 0.105 0.000 2.125 160 A HA -0.156 4.163 4.320 -0.001 0.000 0.219 160 A C 1.261 178.727 177.584 -0.197 0.000 1.156 160 A CA 0.902 52.899 52.037 -0.067 0.000 0.671 160 A CB -0.561 18.356 19.000 -0.138 0.000 0.794 160 A HN 0.304 nan 8.150 nan 0.000 0.459 161 Y N -0.751 119.618 120.300 0.116 0.000 2.507 161 Y HA 0.316 4.865 4.550 -0.002 0.000 0.254 161 Y C 0.820 176.748 175.900 0.046 0.000 1.171 161 Y CA -0.026 58.126 58.100 0.087 0.000 1.238 161 Y CB 0.331 38.860 38.460 0.115 0.000 1.148 161 Y HN 0.127 nan 8.280 nan 0.000 0.525 162 K N 0.000 120.494 120.400 0.156 0.000 2.780 162 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 162 K CA 0.000 56.345 56.287 0.097 0.000 0.838 162 K CB 0.000 32.561 32.500 0.102 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543